1-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl-prop-2-enylamino]propan-2-ol

C18H23FN2O — CID 24715228

IUPAC1-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl-prop-2-enylamino]propan-2-ol
SMILESC=CCN(Cc1cccn1Cc1ccc(F)cc1)CC(C)O
InChIInChI=1S/C18H23FN2O/c1-3-10-20(12-15(2)22)14-18-5-4-11-21(18)13-16-6-8-17(19)9-7-16/h3-9,11,15,22H,1,10,12-14H2,2H3
InChIKeyPNHVTDVLNHICMT-UHFFFAOYSA-N
MW302.39 g/mol
LogP3.04
Rot. Bonds8

About 1-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl-prop-2-enylamino]propan-2-ol

1-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl-prop-2-enylamino]propan-2-ol (PubChem CID 24715228) has the molecular formula C18H23FN2O and a molecular weight of 302.39 g/mol. Its IUPAC name is 1-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl-prop-2-enylamino]propan-2-ol.

Molecular Properties

Compound Name1-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl-prop-2-enylamino]propan-2-ol
PubChem CID24715228
Molecular FormulaC18H23FN2O
Molecular Weight302.39 g/mol
Exact Mass302.18
IUPAC Name1-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl-prop-2-enylamino]propan-2-ol
SMILESC=CCN(Cc1cccn1Cc1ccc(F)cc1)CC(C)O
InChIInChI=1S/C18H23FN2O/c1-3-10-20(12-15(2)22)14-18-5-4-11-21(18)13-16-6-8-17(19)9-7-16/h3-9,11,15,22H,1,10,12-14H2,2H3
InChIKeyPNHVTDVLNHICMT-UHFFFAOYSA-N
XLogP3.04
TPSA28.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.39
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-(2-benzyl),N-(1-methylpyrrol-2-ylmethyl)amine
CID 2222065
benzyl(methyl)[(1-methyl-1H-pyrrol-2-yl)methyl]amine
CID 11806071
(S)-1-{4-[5-(4-Fluoro-phenyl)-4-pyridin-4-yl-1H-pyrrol-2-yl]-piperidin-1-yl}-propan-2-ol
CID 44404351
1-{4-[5-(4-Fluoro-phenyl)-4-pyridin-4-yl-1H-pyrrol-2-yl]-piperidin-1-yl}-butan-2-ol
CID 44404355
2-(2-fluorophenyl)-N-[(1-methylpyrrol-2-yl)methyl]ethanamine
CID 666453
2F-Viminol
CID 57419227
Benzyl-methyl-[1-(1-methyl-1H-pyrrol-2-yl)-vinyl]-amine
CID 44382973
(R)-1-{4-[5-(4-Fluoro-phenyl)-4-pyridin-4-yl-1H-pyrrol-2-yl]-piperidin-1-yl}-propan-2-ol
CID 44404348
(2S)-1-(2-(5-(4-fluorophenyl)-4-(pyridin-4-yl)-1H-pyrrol-2-yl)pyrrolidin-1-yl)propan-2-ol
CID 44411001
(2R)-1-(2-(5-(4-fluorophenyl)-4-(pyridin-4-yl)-1H-pyrrol-2-yl)pyrrolidin-1-yl)propan-2-ol
CID 44411008
(R)-1-(3-(1-(cyclooctylmethyl)piperidin-4-yl)-5-fluoro-1H-indol-1-yl)-3-(dimethylamino)propan-2-ol
CID 44413232
2-[Pyridin-2-ylmethyl(pyridin-3-ylmethyl)amino]ethanol
CID 274337

Frequently Asked Questions

What is the IUPAC name of 1-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl-prop-2-enylamino]propan-2-ol?
The IUPAC name of 1-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl-prop-2-enylamino]propan-2-ol (CID 24715228) is 1-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl-prop-2-enylamino]propan-2-ol.
What is the SMILES notation for 1-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl-prop-2-enylamino]propan-2-ol?
The canonical SMILES for 1-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl-prop-2-enylamino]propan-2-ol is C=CCN(Cc1cccn1Cc1ccc(F)cc1)CC(C)O.
What is the InChIKey of 1-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl-prop-2-enylamino]propan-2-ol?
The InChIKey is PNHVTDVLNHICMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23FN2O/c1-3-10-20(12-15(2)22)14-18-5-4-11-21(18)13-16-6-8-17(19)9-7-16/h3-9,11,15,22H,1,10,12-14H2,2H3.
What are the key properties of 1-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl-prop-2-enylamino]propan-2-ol?
1-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl-prop-2-enylamino]propan-2-ol has a molecular weight of 302.39 g/mol, XLogP of 3.04, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl-prop-2-enylamino]propan-2-ol is sourced from PubChem (CID 24715228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).